[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate

C27H24ClN3O3 — CID 46013264

IUPAC[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-3-8-24-25(27(34-18(2)32)31(30-24)23-11-5-4-6-12-23)19-13-15-22(16-14-19)29-26(33)20-9-7-10-21(28)17-20/h4-7,9-17H,3,8H2,1-2H3,(H,29,33)
InChIKeyZICTUXYYCWFEAD-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.32
Rot. Bonds7

About [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate (PubChem CID 46013264) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
PubChem CID46013264
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
SMILESCCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-3-8-24-25(27(34-18(2)32)31(30-24)23-11-5-4-6-12-23)19-13-15-22(16-14-19)29-26(33)20-9-7-10-21(28)17-20/h4-7,9-17H,3,8H2,1-2H3,(H,29,33)
InChIKeyZICTUXYYCWFEAD-UHFFFAOYSA-N
XLogP6.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[1-phenyl-3-propyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42837977
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013907
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838036
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylpropyl)-1-phenylpyrazol-5-yl] acetate
CID 46013370
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate (CID 46013264) is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate is CCCc1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
The InChIKey is ZICTUXYYCWFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-3-8-24-25(27(34-18(2)32)31(30-24)23-11-5-4-6-12-23)19-13-15-22(16-14-19)29-26(33)20-9-7-10-21(28)17-20/h4-7,9-17H,3,8H2,1-2H3,(H,29,33).
What are the key properties of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate?
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate has a molecular weight of 473.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).